MMsINC Database Search


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MMsINC code: MMs03454342

Type: Neutral
Formula: C₈H₁₁BrN₅O₄P

SMILES:

Brc1nc2c(ncnc2N)n1CCOCP(O)(O)=O

InChI:

InChI=1/C8H11BrN5O4P/c9-8-13-5-6(10)11-3-12-7(5)14(8)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,10,11,12)(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.48 kcal/mol

Physical Properties
Molecular Weight: 352.085 g/mol	logS: -2.26884	SlogP: -0.481	Reactive groups: 0

Topological Properties
Globularity: 0.0931094	Sterimol/B1: 2.52594	Sterimol/B2: 2.78863	Sterimol/B3: 4.2933
Sterimol/B4: 7.09438	Sterimol/L: 14.4958

Surface and Volume Properties
Accessible surface: 492.179	Positive charged surface: 291.099	Negative charged surface: 201.081	Volume: 246.25
Hydrophobic surface: 199.789	Hydrophilic surface: 292.39

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.